2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane

C23H32O6 — CID 158740557

IUPAC2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane
SMILESC.C.C.COCc1ccc(C(=O)OCCOC(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H20O6.3CH4/c1-14(21)16-7-9-18(10-8-16)20(23)26-12-11-25-19(22)17-5-3-15(4-6-17)13-24-2;;;/h3-10H,11-13H2,1-2H3;3*1H4
InChIKeyIMFXSENXGAPIOR-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.96
Rot. Bonds8

About 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane

2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane (PubChem CID 158740557) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane.

Molecular Properties

Compound Name2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane
PubChem CID158740557
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane
SMILESC.C.C.COCc1ccc(C(=O)OCCOC(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H20O6.3CH4/c1-14(21)16-7-9-18(10-8-16)20(23)26-12-11-25-19(22)17-5-3-15(4-6-17)13-24-2;;;/h3-10H,11-13H2,1-2H3;3*1H4
InChIKeyIMFXSENXGAPIOR-UHFFFAOYSA-N
XLogP4.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941
1-[4-[4-[4-(methoxymethyl)phenyl]phenyl]phenyl]ethanone
CID 71344884
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
2-(2-methoxyethoxy)ethyl 4-(methylperoxymethyl)benzoate
CID 59927733
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane
CID 162163642
benzyl 4-acetylbenzoate
CID 590101
1-[3-(methoxymethyl)phenyl]ethanone;1-[4-(methoxymethyl)phenyl]ethanone
CID 54297695
(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate
CID 160601943
(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate
CID 20654498
2-[6-(2-methoxyethoxy)naphthalen-2-yl]oxyethyl 4-acetylbenzoate
CID 58800513
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
CID 22948301

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane?
The IUPAC name of 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane (CID 158740557) is 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane.
What is the SMILES notation for 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane?
The canonical SMILES for 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane is C.C.C.COCc1ccc(C(=O)OCCOC(=O)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane?
The InChIKey is IMFXSENXGAPIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6.3CH4/c1-14(21)16-7-9-18(10-8-16)20(23)26-12-11-25-19(22)17-5-3-15(4-6-17)13-24-2;;;/h3-10H,11-13H2,1-2H3;3*1H4.
What are the key properties of 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane?
2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane has a molecular weight of 404.50 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane is sourced from PubChem (CID 158740557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).